4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

C40H32N4O — CID 172507115

IUPAC4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc6c5C(C)(C)c5ccccc5-6)n4)cc3)cccc21
InChIInChI=1S/C40H32N4O/c1-40(2)32-18-9-8-14-29(32)30-16-10-17-31(36(30)40)38-41-33(26-12-6-5-7-13-26)24-34(42-38)27-22-20-25(21-23-27)28-15-11-19-35-37(28)44(4)39(45)43(35)3/h5-24H,1-4H3
InChIKeyZGGOJPOENYEIER-UHFFFAOYSA-N
MW584.72 g/mol
LogP8.64
Rot. Bonds4

About 4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 172507115) has the molecular formula C40H32N4O and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID172507115
Molecular FormulaC40H32N4O
Molecular Weight584.72 g/mol
Exact Mass584.26
IUPAC Name4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc6c5C(C)(C)c5ccccc5-6)n4)cc3)cccc21
InChIInChI=1S/C40H32N4O/c1-40(2)32-18-9-8-14-29(32)30-16-10-17-31(36(30)40)38-41-33(26-12-6-5-7-13-26)24-34(42-38)27-22-20-25(21-23-27)28-15-11-19-35-37(28)44(4)39(45)43(35)3/h5-24H,1-4H3
InChIKeyZGGOJPOENYEIER-UHFFFAOYSA-N
XLogP8.64
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507596
4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485545
4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485247
1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507204
1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507321
2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine
CID 126544515
2-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167344623
4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507540
8-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]quinoline
CID 126544539
4-[4-[3-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 167344597
4-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 167344536
2-(9,9-dimethyl-7-phenylfluoren-1-yl)-4,6-bis(3-phenylphenyl)pyrimidine
CID 126544505

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (CID 172507115) is 4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc6c5C(C)(C)c5ccccc5-6)n4)cc3)cccc21.
What is the InChIKey of 4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is ZGGOJPOENYEIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N4O/c1-40(2)32-18-9-8-14-29(32)30-16-10-17-31(36(30)40)38-41-33(26-12-6-5-7-13-26)24-34(42-38)27-22-20-25(21-23-27)28-15-11-19-35-37(28)44(4)39(45)43(35)3/h5-24H,1-4H3.
What are the key properties of 4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 584.72 g/mol, XLogP of 8.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 172507115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).